1-[[3-(cyclopentylsulfanylmethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

C20H28N2O3S — CID 122102453

IUPAC1-[[3-(cyclopentylsulfanylmethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Nc2cccc(CSC3CCCC3)c2)C1
InChIInChI=1S/C20H28N2O3S/c1-14-9-16(19(23)24)12-22(11-14)20(25)21-17-6-4-5-15(10-17)13-26-18-7-2-3-8-18/h4-6,10,14,16,18H,2-3,7-9,11-13H2,1H3,(H,21,25)(H,23,24)
InChIKeyHGXDWHQJNJHXBU-UHFFFAOYSA-N
MW376.52 g/mol
LogP4.44
Rot. Bonds5

About 1-[[3-(cyclopentylsulfanylmethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[[3-(cyclopentylsulfanylmethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122102453) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is 1-[[3-(cyclopentylsulfanylmethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(cyclopentylsulfanylmethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122102453
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name1-[[3-(cyclopentylsulfanylmethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Nc2cccc(CSC3CCCC3)c2)C1
InChIInChI=1S/C20H28N2O3S/c1-14-9-16(19(23)24)12-22(11-14)20(25)21-17-6-4-5-15(10-17)13-26-18-7-2-3-8-18/h4-6,10,14,16,18H,2-3,7-9,11-13H2,1H3,(H,21,25)(H,23,24)
InChIKeyHGXDWHQJNJHXBU-UHFFFAOYSA-N
XLogP4.44
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[3-(cyclopentylsulfanylmethyl)phenyl]-3-hydroxypyrrolidine-1-carboxamide
CID 111475040
5-methyl-1-[[3-(phenylcarbamoylamino)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122101982
5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122102444
1-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102694
1-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102071
2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]acetamide;hydrochloride
CID 119329252
(2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]propanamide;hydrochloride
CID 119329248
3-[[3-(cyclohexylsulfanylmethyl)phenyl]carbamoyl-methylamino]propanoic acid
CID 122084918
1-[[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103014
5-methyl-1-[[3-(pyridine-2-carbonylamino)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122122353
3-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]cyclopentane-1-carboxamide
CID 119801057
2-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]acetamide;hydrochloride
CID 119333538

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(cyclopentylsulfanylmethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[[3-(cyclopentylsulfanylmethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122102453) is 1-[[3-(cyclopentylsulfanylmethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-(cyclopentylsulfanylmethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-(cyclopentylsulfanylmethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)Nc2cccc(CSC3CCCC3)c2)C1.
What is the InChIKey of 1-[[3-(cyclopentylsulfanylmethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is HGXDWHQJNJHXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-14-9-16(19(23)24)12-22(11-14)20(25)21-17-6-4-5-15(10-17)13-26-18-7-2-3-8-18/h4-6,10,14,16,18H,2-3,7-9,11-13H2,1H3,(H,21,25)(H,23,24).
What are the key properties of 1-[[3-(cyclopentylsulfanylmethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[[3-(cyclopentylsulfanylmethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 376.52 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(cyclopentylsulfanylmethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122102453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).